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The lithium intercalation effects on the electronic states and the chemical bonding of spinel Li x Mn 2 O 4 (x=0,1,2) have been investigated by the DV-Xα molecular orbital method. It is found that charge transfer takes place mostly from the Li ions to the O ions, but not to the Mn ions, when Li is intercalated into either the tetrahedral site or the octahedral site surrounded...
A theory proposed for understanding the alloying effect on the hydrogen overpotential for transition-metal based alloys was further confirmed in Zr alloys from a series of experiments and electronic structure calculations. The hydrogen overpotential was measured of Zr binary alloys containing a constant amount (3mol%) of 3d, 4d and 5d transition elements. It changed largely with alloying transition...
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